Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C9H8ClN3O2CAS 144927-57-1225.63 g/mol

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OONNHNCl
Aryl halideEster

Properties

Molecular formula
C9H8ClN3O2
Molar mass
225.63 g/mol
Exact mass
225.0305 Da
Melting point
140–141 °C
logP
1.74Crippen estimate
Polar surface area
67.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
144927-57-1
SMILES
CCOC(=O)c1cnc2[nH]cnc(Cl)c1-2
InChIKey
PCLIRPRTLSCXET-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-11-8-6(5)7(10)12-4-13-8/h3-4H,2H2,1H3,(H,11,12,13)

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Names and synonyms

3 names
  • 7H-Pyrrolo(2,3-d)pyrimidine-5-carboxylic acid, 4-chloro-, ethyl ester
  • 7H-Pyrrolo[2,3-D]pyrimidine-5-carboxylic acid, 4-chloro-, ethyl ester
  • 1H-Pyrrolo[2,3-d]pyrimidine-5-carboxylic acid, 4-chloro-, ethyl ester

Work with Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2,4-dichloro-5-pyrimidinecarboxylate51940-64-857 % similar Ethyl 4-chloro-2-methylpyrimidine-5-carboxylate2134-36-354 % similar Ethyl chloronicotinate1452-94-453 % similar 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester5909-24-051 % similar Ethyl 2-chloro-5-fluoro-3-pyridinecarboxylate139911-30-150 % similar Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate720-01-450 % similar Ethyl 2-chloro-4-methylpyrimidine-5-carboxylate188781-08-049 % similar Ethyl 4,6-dichloropyridine-3-carboxylate40296-46-649 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate1150566-27-0 Ethyl 5-chloropyrazolo(1,5-a)pyrimidine-3-carboxylate1224944-77-7 4-Chloro-1,3-dimethylpyrazolo[3,4-B]pyridine-5-carboxylic acid175201-94-2 Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate187725-00-4 Ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate64067-99-8

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